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In this work, we use a combination of a phenomenological effectivecosolute-hydrogel interaction potential and Dynamic Density Functional Theoryto investigate the full non-equilibrium encapsulation kinetics of charged anddipolar cosolutes by an isolated charged hollow hydrogel immersed in a 1:1electrolyte aqueous solution. Our analysis covers a broad spectrum of cosolutevalences z_c and electric dipole moments mu_c, as well as hydrogel swellingstates and hydrogel charge densities. Our calculations show that, close to thecollapsed state, the polar cosolutes are predominantly precluded and theencapsulation process is strongly hindered by the excluded-volume interactionexerted by the polymer network. Different equilibrium and kinetic sorptionregimes (interface versus interior) are found depending on the value and signof z_c and the value of mu_c. For cosolutes of the same sign of charge as thegel, the superposition of steric and electrostatic repulsion leads to an"interaction-controlled" encapsulation process, in which the characteristictime to fill the empty core of the hydrogel grows exponentially with z_c. Onthe other hand, for cosolutes oppositely charged to the gel, we find a"diffusion-controlled" kinetic regime, where cosolutes tend to rapidly absorbinto the hydrogel membrane and the encapsulation rate only depends on thecosolute diffusion time across the membrane. Finally, we find that increasingmu_c promotes the appearance of metastable and stable surface adsorptionstates. For large enough mu_c, the kinetics enters a "adsorption-hindereddiffusion", where the enhanced surface adsorption imposes a barrier and slowsdown the uptake.

Non-Equilibrium Uptake Kinetics of Molecular Cargo into Hollow Hydrogels Tuned by Electrosteric Interactions